N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide

C16H18BrFN6O5S — CID 157404129

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 157404129) has the molecular formula C16H18BrFN6O5S and a molecular weight of 505.33 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 157404129
• Molecular Formula: C16H18BrFN6O5S
• Molecular Weight: 505.33 g/mol
• Exact Mass: 504.02
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CS(=O)(=O)N1CCN(C(=O)Cc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CC1
• InChI: InChI=1S/C16H18BrFN6O5S/c1-30(27,28)24-6-4-23(5-7-24)14(25)9-13-15(22-29-21-13)16(20-26)19-10-2-3-12(18)11(17)8-10/h2-3,8,26H,4-7,9H2,1H3,(H,19,20)
• InChIKey: BNNFJAAUVKIBDL-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 141.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.33
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide (CID 157404129) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(=O)N1CCN(C(=O)Cc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CC1.

What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is BNNFJAAUVKIBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN6O5S/c1-30(27,28)24-6-4-23(5-7-24)14(25)9-13-15(22-29-21-13)16(20-26)19-10-2-3-12(18)11(17)8-10/h2-3,8,26H,4-7,9H2,1H3,(H,19,20).

What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 505.33 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 157404129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).